Transition Metal Complexes with Bioactive Ligands
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organometallic Chemistry".
Deadline for manuscript submissions: 16 January 2026 | Viewed by 13
Special Issue Editor
Interests: transition metal complexes; DFT; noncovalent interactions; DNA and protein binding affinity; spectroscopic characterization; antioxidants; free radicals
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Bioactive ligands are small molecules known for their strong and selective interactions with biological targets such as cancer cells, free radicals, bacteria, and viruses. When coordinated to transition metals (e.g., Cu, Fe, Zn, Pd, Sn, Ni, Ru), these ligands often form complexes with enhanced biological activity, stability, and selectivity. Understanding their structural, electronic, and spectroscopic properties is essential for advancing their application in medicinal and materials chemistry.
This Special Issue invites original articles and reviews that include comprehensive spectroscopic and theoretical chemistry methods—such as Density Functional Theory (DFT), Natural Bond Orbital (NBO) analysis, Quantum Theory of Atoms in Molecules (QTAIM), Molecular Docking, and Molecular Dynamics simulations—to study the stability, reactivity, complexation modes, and interactions of bioactive ligands and their metal complexes. We particularly encourage integrated studies combining theory with experimental data, including spectroscopic assignments and mechanistic interpretations. Articles focusing on QSAR modeling and in silico screening of new compounds are also welcome. By bringing together diverse approaches, this Special Issue aims to deepen our understanding of how structure, reactivity, and biological function are connected in bioactive coordination compounds.
Dr. Dušan Dimić
Guest Editor
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Keywords
- transition metal complexes
- DFT
- QTAIM
- biological activity
- bioactive ligands
- crystal structures
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